CID 465703

Tfa-trp-val-sta-val-val-obz

Structural Information

Molecular Formula
C43H59F3N6O8
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCC1=CC=CC=C1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C(F)(F)F
InChI
InChI=1S/C43H59F3N6O8/c1-23(2)18-31(33(53)20-34(54)50-35(24(3)4)40(57)52-37(26(7)8)41(58)60-22-27-14-10-9-11-15-27)48-39(56)36(25(5)6)51-38(55)32(49-42(59)43(44,45)46)19-28-21-47-30-17-13-12-16-29(28)30/h9-17,21,23-26,31-33,35-37,47,53H,18-20,22H2,1-8H3,(H,48,56)(H,49,59)(H,50,54)(H,51,55)(H,52,57)/t31-,32-,33-,35-,36-,37-/m0/s1
InChIKey
AOCISDRLFOJFFF-MGGWPMFNSA-N
Compound name
benzyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

844.43463 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.44191 280.4
[M+Na]+ 867.42385 282.9
[M-H]- 843.42735 288.3
[M+NH4]+ 862.46845 285.1
[M+K]+ 883.39779 274.9
[M+H-H2O]+ 827.43189 257.1
[M+HCOO]- 889.43283 285.4
[M+CH3COO]- 903.44848 313.8
[M+Na-2H]- 865.40930 312.5
[M]+ 844.43408 329.5
[M]- 844.43518 329.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.